Aplindore

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Aplindore
DrugBank Accession Number
DB06620
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 310.353
Monoisotopic: 310.131742448
Chemical Formula
C18H18N2O3
Synonyms
  • Aplindore
  • Palindore

Pharmacology

Indication

Investigated for use/treatment in parkinson's disease and neurologic disorders.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Aplindore fumarateP13TV5A758189681-71-8GELJVTSEGKGLDF-QDSMGTAFSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodioxanes
Sub Class
Benzo-1,4-dioxanes
Direct Parent
Benzo-1,4-dioxanes
Alternative Parents
Indolines / Benzylamines / Phenylmethylamines / Alkyl aryl ethers / Aralkylamines / Para dioxins / Lactams / Secondary carboxylic acid amides / Amino acids and derivatives / Oxacyclic compounds
show 6 more
Substituents
Alkyl aryl ether / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzo-1,4-dioxane / Benzylamine / Carbonyl group
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Q5O76TA0ML
CAS number
189681-70-7
InChI Key
DYJIKHYBKVODAC-ZDUSSCGKSA-N
InChI
InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/t13-/m0/s1
IUPAC Name
(2S)-2-[(benzylamino)methyl]-2H,3H,7H,8H,9H-[1,4]dioxino[2,3-e]indol-8-one
SMILES
O=C1CC2=C3O[C@@H](CNCC4=CC=CC=C4)COC3=CC=C2N1

References

General References
Not Available
ChemSpider
139676
ChEMBL
CHEMBL2110659
Wikipedia
Aplindore

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentEarly Stage Parkinson Disease / Parkinson's Disease (PD)1
2CompletedTreatmentRestless Legs Syndrome (RLS)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.139 mg/mLALOGPS
logP1.72ALOGPS
logP2.01Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.88Chemaxon
pKa (Strongest Basic)8.69Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area59.59 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity87.55 m3·mol-1Chemaxon
Polarizability33.39 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0019000000-b610c0d2c1ebe9622135
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abi-0903000000-9f3681d39d9512425782
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1129000000-844303eb151beec4a291
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1944000000-5d67696e92eb4a7c2c54
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-9522000000-c778d3577a11a1e3f122
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-4920000000-1f327dbd719063f59d6a
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-170.67853
predicted
DeepCCS 1.0 (2019)
[M+H]+173.03653
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.12968
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:41 / Updated at February 21, 2021 18:52